(E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide

C17H21N3O2 — CID 108923814

IUPAC(E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide
SMILESCC(C)(C)/C=C/C(=O)NCc1ccccc1NC(=O)CC#N
InChIInChI=1S/C17H21N3O2/c1-17(2,3)10-8-15(21)19-12-13-6-4-5-7-14(13)20-16(22)9-11-18/h4-8,10H,9,12H2,1-3H3,(H,19,21)(H,20,22)/b10-8+
InChIKeyUSVZSDVCHOBWCX-CSKARUKUSA-N
MW299.37 g/mol
LogP2.76
Rot. Bonds5

About (E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide

(E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide (PubChem CID 108923814) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is (E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide.

Molecular Properties

Compound Name(E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide
PubChem CID108923814
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name(E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide
SMILESCC(C)(C)/C=C/C(=O)NCc1ccccc1NC(=O)CC#N
InChIInChI=1S/C17H21N3O2/c1-17(2,3)10-8-15(21)19-12-13-6-4-5-7-14(13)20-16(22)9-11-18/h4-8,10H,9,12H2,1-3H3,(H,19,21)(H,20,22)/b10-8+
InChIKeyUSVZSDVCHOBWCX-CSKARUKUSA-N
XLogP2.76
TPSA81.99 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[2-[(2-cyanoacetyl)amino]phenyl]-4,4-dimethylpent-2-enamide
CID 108923032
tert-butyl N-[2-[2-[[[(E)-4,4-dimethylpent-2-enoyl]amino]methyl]anilino]-2-oxoethyl]carbamate
CID 108918249
2-cyano-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]acetamide
CID 108923450
(E)-4,4-dimethyl-N-[2-[[(2,2,2-trifluoroacetyl)amino]methyl]phenyl]pent-2-enamide
CID 108934343
2-cyano-N-[2-[[[2-(3-methylphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923722
(E)-N-[2-[[(2-cyanoacetyl)amino]methyl]phenyl]-3-methylpent-2-enamide
CID 108923829
N-[[2-[[2-(2-chlorophenyl)acetyl]amino]phenyl]methyl]-2-cyanoacetamide
CID 108923717
2-cyano-N-[2-[(dimethylamino)methyl]phenyl]acetamide
CID 110470101
(E)-N-[3-[[(2-cyanoacetyl)amino]methyl]phenyl]-4,4-dimethylpent-2-enamide
CID 108924210
2-cyano-N-[2-[[[2-(4-ethoxyphenoxy)acetyl]amino]methyl]phenyl]acetamide
CID 108923654
2-cyano-N-[2-[[[2-(4-ethoxyphenyl)acetyl]amino]methyl]phenyl]acetamide
CID 108923594
2-cyano-N-[[2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]phenyl]methyl]acetamide
CID 108923793

Frequently Asked Questions

What is the IUPAC name of (E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide?
The IUPAC name of (E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide (CID 108923814) is (E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide.
What is the SMILES notation for (E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide?
The canonical SMILES for (E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide is CC(C)(C)/C=C/C(=O)NCc1ccccc1NC(=O)CC#N.
What is the InChIKey of (E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide?
The InChIKey is USVZSDVCHOBWCX-CSKARUKUSA-N. The full InChI is InChI=1S/C17H21N3O2/c1-17(2,3)10-8-15(21)19-12-13-6-4-5-7-14(13)20-16(22)9-11-18/h4-8,10H,9,12H2,1-3H3,(H,19,21)(H,20,22)/b10-8+.
What are the key properties of (E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide?
(E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide has a molecular weight of 299.37 g/mol, XLogP of 2.76, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[[2-[(2-cyanoacetyl)amino]phenyl]methyl]-4,4-dimethylpent-2-enamide is sourced from PubChem (CID 108923814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).